diff test-data/split/num-chunks/chunk_0.msp @ 0:ea891750acfc draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/num-chunks/chunk_0.msp	Mon Dec 04 19:17:25 2023 +0000
@@ -0,0 +1,366 @@
+SYNONYM: 1-NITROPYRENE
+INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
+FORMULA: C16H9NO2
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
+INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
+SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335755
+MOLECULAR_FORMULA: C16H9NO2
+TOTAL_EXACT_MASS: 247.063328528
+COMPOUND_NAME: 1-NITROPYRENE
+SPECTRUM_ID: JP000001
+NOMINAL_MASS: 247.063328528
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 247.06333
+NUM PEAKS: 75
+51.0        2.66
+55.0        8.0
+57.0        7.33
+58.0        1.33
+59.0        1.33
+60.0        14.0
+61.0        1.33
+62.0        3.33
+63.0        3.33
+66.0        1.33
+68.0        8.66
+70.0        2.0
+72.0        5.33
+73.0        7.33
+74.0        3.33
+75.0        2.66
+76.0        2.0
+78.0        1.33
+80.0        4.0
+81.0        2.0
+82.0        1.33
+83.0        3.33
+86.0        12.66
+87.0        8.66
+92.0        2.0
+93.0        10.0
+94.0        6.0
+98.0        14.66
+99.0        83.33
+100.0       60.66
+104.0       4.0
+107.0       1.33
+108.0       1.33
+110.0       3.33
+112.0       1.33
+113.0       1.33
+115.0       1.33
+116.0       1.33
+120.0       1.33
+122.0       4.0
+123.0       2.66
+124.0       2.66
+125.0       2.0
+126.0       1.33
+134.0       1.33
+135.0       2.0
+137.0       1.33
+147.0       1.33
+149.0       2.0
+150.0       4.66
+151.0       3.33
+159.0       2.0
+162.0       2.0
+163.0       2.66
+173.0       2.0
+174.0       8.66
+175.0       4.66
+177.0       2.0
+187.0       5.33
+188.0       4.66
+189.0       56.66
+190.0       12.0
+191.0       16.66
+198.0       10.66
+199.0       9.33
+200.0       72.66
+201.0       99.99
+202.0       16.0
+203.0       1.33
+207.0       1.33
+214.0       1.33
+217.0       25.33
+218.0       5.33
+247.0       52.66
+248.0       10.16
+
+SYNONYM: 3,4-DICHLOROPHENOL
+INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
+FORMULA: C6H4Cl2O
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)cc(Cl)c(Cl)c1
+INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
+SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335820
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 3,4-DICHLOROPHENOL
+SPECTRUM_ID: JP000003
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 36
+51.0        2.25
+53.0        6.4
+60.0        4.13
+61.0        9.78
+62.0        20.36
+63.0        32.41
+64.0        5.58
+71.0        2.16
+72.0        8.31
+73.0        13.57
+74.0        6.23
+75.0        5.23
+81.0        8.28
+82.0        5.27
+83.0        2.81
+91.0        2.06
+97.0        6.25
+98.0        25.55
+99.0        33.74
+100.0       9.84
+101.0       12.32
+107.0       2.31
+109.0       2.08
+126.0       7.67
+127.0       3.67
+128.0       2.81
+133.0       5.09
+134.0       7.44
+135.0       3.61
+136.0       4.75
+161.0       3.6
+162.0       99.99
+163.0       8.7
+164.0       62.28
+165.0       4.54
+166.0       9.78
+
+SYNONYM: 2,6-DICHLOROPHENOL
+INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
+FORMULA: C6H4Cl2O
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Clc(c1)c(O)c(Cl)cc1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
+SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335848
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,6-DICHLOROPHENOL
+SPECTRUM_ID: JP000005
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 33
+53.0        7.25
+60.0        3.0
+61.0        8.88
+62.0        17.84
+63.0        70.92
+64.0        8.02
+65.0        2.01
+72.0        5.48
+73.0        12.35
+74.0        4.63
+75.0        4.81
+81.0        6.73
+82.0        4.37
+83.0        2.09
+91.0        3.83
+97.0        7.27
+98.0        34.04
+99.0        15.04
+100.0       13.17
+101.0       4.37
+107.0       2.61
+125.0       2.01
+126.0       33.42
+127.0       3.34
+128.0       11.41
+133.0       3.34
+135.0       2.17
+161.0       2.35
+162.0       99.99
+163.0       8.23
+164.0       63.43
+165.0       4.35
+166.0       9.91
+
+SYNONYM: 2,4-DICHLOROPHENOL
+INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
+FORMULA: C6H4Cl2O
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)cc(Cl)c1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
+SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335864
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,4-DICHLOROPHENOL
+SPECTRUM_ID: JP000007
+NOMINAL_MASS: 161.963920108
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 37
+51.0        3.07
+53.0        12.34
+60.0        6.21
+61.0        19.31
+62.0        35.08
+63.0        99.99
+64.0        10.24
+66.0        2.25
+71.0        3.05
+72.0        10.59
+73.0        19.52
+74.0        8.59
+75.0        6.44
+81.0        6.82
+82.0        4.45
+83.0        2.77
+84.0        2.03
+91.0        2.34
+96.0        3.78
+97.0        31.79
+98.0        38.03
+99.0        21.59
+100.0       13.06
+101.0       4.67
+125.0       4.82
+126.0       20.32
+127.0       3.76
+128.0       7.38
+133.0       4.02
+134.0       2.72
+135.0       2.64
+161.0       19.22
+162.0       94.19
+163.0       15.34
+164.0       55.32
+165.0       5.54
+166.0       9.19
+
+SYNONYM: 2,4,5-TRICHLOROPHENOL
+INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
+FORMULA: C6H3Cl3O
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
+INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
+SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210336033
+MOLECULAR_FORMULA: C6H3Cl3O
+TOTAL_EXACT_MASS: 195.924947756
+COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
+SPECTRUM_ID: JP000009
+NOMINAL_MASS: 195.924947756
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 195.92495
+NUM PEAKS: 65
+51.0        2.58
+53.0        14.73
+59.0        2.03
+60.0        12.75
+61.0        30.62
+62.0        36.79
+63.0        19.11
+64.0        2.15
+65.0        5.23
+66.0        13.42
+67.0        7.46
+69.0        2.46
+71.0        6.55
+72.0        13.85
+73.0        16.02
+74.0        7.55
+75.0        4.47
+79.0        2.34
+80.0        8.06
+81.0        5.21
+82.0        3.22
+83.0        7.1
+84.0        6.05
+85.0        6.38
+86.0        2.53
+87.0        3.44
+89.0        1.93
+95.0        3.8
+96.0        33.63
+97.0        67.27
+98.0        25.02
+99.0        31.7
+100.0       5.86
+106.0       2.03
+107.0       8.66
+108.0       3.94
+109.0       6.55
+131.0       12.51
+132.0       48.06
+133.0       32.0
+134.0       33.42
+135.0       18.37
+136.0       6.55
+137.0       2.96
+149.0       6.48
+151.0       3.39
+160.0       10.69
+161.0       4.76
+162.0       10.76
+163.0       3.58
+164.0       3.61
+167.0       4.06
+169.0       3.89
+177.0       4.76
+179.0       2.94
+192.0       6.69
+194.0       4.64
+195.0       6.79
+196.0       99.99
+197.0       11.45
+198.0       92.58
+199.0       7.82
+200.0       29.54
+201.0       2.08
+202.0       3.15
+